CID 492806

Schembl8571334

Structural Information

Molecular Formula
C16H14ClN3OS
SMILES
COC1=C(N=C(N=C1Cl)SCC2=CC3=CC=CC=C3C=C2)N
InChI
InChI=1S/C16H14ClN3OS/c1-21-13-14(17)19-16(20-15(13)18)22-9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKey
DKOQMAFFLQURIQ-UHFFFAOYSA-N
Compound name
6-chloro-5-methoxy-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

331.0546 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06188 172.1
[M+Na]+ 354.04382 183.0
[M-H]- 330.04732 177.0
[M+NH4]+ 349.08842 185.8
[M+K]+ 370.01776 175.5
[M+H-H2O]+ 314.05186 164.0
[M+HCOO]- 376.05280 184.0
[M+CH3COO]- 390.06845 183.1
[M+Na-2H]- 352.02927 176.1
[M]+ 331.05405 177.3
[M]- 331.05515 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe